3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium

C41H54N6O2+4 — CID 75065026

IUPAC3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium
SMILESCN1C(=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=C4Oc5ccccc5N4C)cc3)cc2)Oc2ccccc21
InChIInChI=1S/C41H54N6O2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4
InChIKeyBLFSBGOOTKQELE-UHFFFAOYSA-N
MW662.92 g/mol
LogP5.94
Rot. Bonds14

About 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium

3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium (PubChem CID 75065026) has the molecular formula C41H54N6O2+4 and a molecular weight of 662.92 g/mol. Its IUPAC name is 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium.

Molecular Properties

Compound Name3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium
PubChem CID75065026
Molecular FormulaC41H54N6O2+4
Molecular Weight662.92 g/mol
Exact Mass662.43
IUPAC Name3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium
SMILESCN1C(=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=C4Oc5ccccc5N4C)cc3)cc2)Oc2ccccc21
InChIInChI=1S/C41H54N6O2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4
InChIKeyBLFSBGOOTKQELE-UHFFFAOYSA-N
XLogP5.94
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium?
The IUPAC name of 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium (CID 75065026) is 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium.
What is the SMILES notation for 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium?
The canonical SMILES for 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium is CN1C(=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=C4Oc5ccccc5N4C)cc3)cc2)Oc2ccccc21.
What is the InChIKey of 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium?
The InChIKey is BLFSBGOOTKQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N6O2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4.
What are the key properties of 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium?
3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium has a molecular weight of 662.92 g/mol, XLogP of 5.94, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 75065026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).